GENERAL INFO

Title: 000031174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1566.37906175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -2.9547 -0.0283 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0519 -118.3601 -134.4514 0.0953 -3.2648 0.1893

JOB |

Energies

Energy Value Units
SCF Done: -1566.37905957 Eh
Zero-point correction 0.326153 Eh
Thermal correction to Energy 0.349640 Eh
Thermal correction to Enthalpy 0.350584 Eh
Thermal correction to Gibbs Free Energy 0.267325 Eh
Sum of electronic and zero-point Energies -1566.052907 Eh
Sum of electronic and thermal Energies -1566.029420 Eh
Sum of electronic and thermal Enthalpies -1566.028476 Eh
Sum of electronic and thermal Free Energies -1566.111734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -2.9545 0.0388 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0622 -118.0999 -134.4411 -0.0164 -3.3080 -0.1818

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